MMsINC Database Search


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MMsINC code: MMs00657704

Type: Neutral
Formula: C₂₂H₁₄ClN₃O₂S

SMILES:

Clc1c2c(sc1C(=O)Nc1ccc(cc1C)-c1oc3cccnc3n1)cccc2

InChI:

InChI=1/C22H14ClN3O2S/c1-12-11-13(22-26-20-16(28-22)6-4-10-24-20)8-9-15(12)25-21(27)19-18(23)14-5-2-3-7-17(14)29-19/h2-11H,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9598 kcal/mol

Physical Properties
Molecular Weight: 419.892 g/mol	logS: -9.67013	SlogP: 6.31862	Reactive groups: 0

Topological Properties
Globularity: 0.00527752	Sterimol/B1: 2.07217	Sterimol/B2: 2.59454	Sterimol/B3: 2.96551
Sterimol/B4: 7.78355	Sterimol/L: 21.9941

Surface and Volume Properties
Accessible surface: 654.667	Positive charged surface: 334.781	Negative charged surface: 314.678	Volume: 366.25
Hydrophobic surface: 571.559	Hydrophilic surface: 83.108

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.